Three Classes of Motion in the Dynamic Neutron-Scattering Susceptibility of a Globular Protein
A simplified description of the 295 K dynamics of a globular protein over a wide frequency range (1-1000 GHz) is obtained by combining neutron scattering of lysozyme with molecular dynamics simulation. The molecular dynamics simulation agrees quantitatively with experiment for both the protein and t...
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| Veröffentlicht in: | Physical review letters 2011-09, Vol.107 (14) |
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| container_title | Physical review letters |
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| creator | Hong Liang Smolin, Nikolai Lindner, Benjamin Smith, Jeremy C. Sokolov, Alexei P. Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 |
| description | A simplified description of the 295 K dynamics of a globular protein over a wide frequency range (1-1000 GHz) is obtained by combining neutron scattering of lysozyme with molecular dynamics simulation. The molecular dynamics simulation agrees quantitatively with experiment for both the protein and the hydration water and shows that, whereas the hydration water molecules subdiffuse, the protein atoms undergo confined motion decomposable into three distinct classes: localized diffusion, methyl group rotations, and jumps. Each of the three classes gives rise to a characteristic neutron susceptibility signal. |
| doi_str_mv | 10.1103/PHYSREVLETT.107.148102 |
| format | Article |
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The molecular dynamics simulation agrees quantitatively with experiment for both the protein and the hydration water and shows that, whereas the hydration water molecules subdiffuse, the protein atoms undergo confined motion decomposable into three distinct classes: localized diffusion, methyl group rotations, and jumps. 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The molecular dynamics simulation agrees quantitatively with experiment for both the protein and the hydration water and shows that, whereas the hydration water molecules subdiffuse, the protein atoms undergo confined motion decomposable into three distinct classes: localized diffusion, methyl group rotations, and jumps. Each of the three classes gives rise to a characteristic neutron susceptibility signal.</abstract><cop>United States</cop><doi>10.1103/PHYSREVLETT.107.148102</doi></addata></record> |
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| ispartof | Physical review letters, 2011-09, Vol.107 (14) |
| issn | 0031-9007 1079-7114 |
| language | eng |
| recordid | cdi_osti_scitechconnect_21611807 |
| source | American Physical Society Journals |
| subjects | BARYONS CALCULATION METHODS CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS COHERENT SCATTERING DIFFRACTION ELEMENTARY PARTICLES ENZYMES FERMIONS FREQUENCY RANGE GHZ RANGE GLYCOSYL HYDROLASES HADRONS HYDRATION HYDROGEN COMPOUNDS HYDROLASES LYSOZYME MOLECULAR DYNAMICS METHOD NEUTRON DIFFRACTION NEUTRONS NUCLEONS O-GLYCOSYL HYDROLASES ORGANIC COMPOUNDS OXYGEN COMPOUNDS PROTEINS SCATTERING SIMULATION SOLVATION WATER |
| title | Three Classes of Motion in the Dynamic Neutron-Scattering Susceptibility of a Globular Protein |
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